ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid)

C25H28F6N6O8 — CID 10211706

About ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid)

ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid) (PubChem CID 10211706) has the molecular formula C25H28F6N6O8 and a molecular weight of 654.52 g/mol. Its IUPAC name is ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 10211706
• Molecular Formula: C25H28F6N6O8
• Molecular Weight: 654.52 g/mol
• Exact Mass: 654.19
• IUPAC Name: ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOC(=O)c1c(CNc2ccc(OC)cc2)[nH]c(C(=O)NCc2ncn[nH]2)c1CC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H26N6O4.2C2HF3O2/c1-4-15-18(21(29)31-5-2)16(10-22-13-6-8-14(30-3)9-7-13)26-19(15)20(28)23-11-17-24-12-25-27-17;2*3-2(4,5)1(6)7/h6-9,12,22,26H,4-5,10-11H2,1-3H3,(H,23,28)(H,24,25,27);2*(H,6,7)
• InChIKey: CVYLJXXBFGYZSF-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 208.62 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.52
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid) (CID 10211706) is ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid) is CCOC(=O)c1c(CNc2ccc(OC)cc2)[nH]c(C(=O)NCc2ncn[nH]2)c1CC.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CVYLJXXBFGYZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O4.2C2HF3O2/c1-4-15-18(21(29)31-5-2)16(10-22-13-6-8-14(30-3)9-7-13)26-19(15)20(28)23-11-17-24-12-25-27-17;2*3-2(4,5)1(6)7/h6-9,12,22,26H,4-5,10-11H2,1-3H3,(H,23,28)(H,24,25,27);2*(H,6,7).

What are the key properties of ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid)?

ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 654.52 g/mol, XLogP of 3.69, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-ethyl-2-[(4-methoxyanilino)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)-1H-pyrrole-3-carboxylate;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 10211706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).